CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-270.256436
Energy at 298.15K	-270.269906
HF Energy	-269.678143
Nuclear repulsion energy	241.809039

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3349	0.50
2	A'	3153	3010	30.90
3	A'	3101	2960	24.96
4	A'	3081	2940	34.62
5	A'	3079	2939	9.59
6	A'	3061	2922	12.76
7	A'	3031	2893	37.19
8	A'	1632	1557	2.71
9	A'	1607	1534	5.70
10	A'	1599	1526	2.89
11	A'	1589	1517	0.24
12	A'	1585	1513	0.02
13	A'	1501	1432	7.66
14	A'	1492	1425	3.43
15	A'	1435	1370	0.50
16	A'	1410	1346	3.65
17	A'	1350	1289	15.33
18	A'	1273	1215	37.55
19	A'	1156	1103	4.59
20	A'	1062	1014	0.03
21	A'	1033	986	25.66
22	A'	1024	977	5.89
23	A'	990	945	37.68
24	A'	903	862	2.57
25	A'	495	472	13.64
26	A'	371	354	0.33
27	A'	311	296	6.98
28	A'	136	130	2.32
29	A"	3158	3014	86.92
30	A"	3152	3009	3.80
31	A"	3122	2980	7.96
32	A"	3097	2956	3.82
33	A"	3063	2924	53.54
34	A"	1603	1530	6.77
35	A"	1401	1337	1.09
36	A"	1384	1321	1.39
37	A"	1365	1303	0.28
38	A"	1295	1236	0.07
39	A"	1224	1168	0.79
40	A"	1051	1003	1.43
41	A"	915	873	0.01
42	A"	817	780	0.52
43	A"	761	726	4.09
44	A"	296	283	138.33
45	A"	256	244	1.16
46	A"	160	153	1.88
47	A"	109	104	5.74
48	A"	78	74	1.06

Unscaled Zero Point Vibrational Energy (zpe) 37137.2 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 35447.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2/3-21G

A	B	C
0.50990	0.03742	0.03604

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.312	-2.832	0.000
H2	2.225	-3.221	0.000
C3	1.453	-1.366	0.000
H4	1.990	-1.005	0.890
H5	1.990	-1.005	-0.890
C6	0.024	-0.807	0.000
H7	-0.494	-1.193	-0.885
H8	-0.494	-1.193	0.885
C9	0.000	0.740	0.000
H10	0.533	1.114	0.886
H11	0.533	1.114	-0.886
C12	-1.440	1.311	0.000
H13	-1.972	0.937	0.884
H14	-1.972	0.937	-0.884
C15	-1.451	2.861	0.000
H16	-0.936	3.244	0.888
H17	-0.936	3.244	-0.888
H18	-2.476	3.248	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9925	1.4730	2.1424	2.1424	2.4002	2.5949	2.5949	3.8052	4.1186	4.1186	4.9737	5.0765	5.0765	6.3278	6.5387	6.5387	7.1630
H2	0.9925		2.0094	2.3996	2.3996	3.2670	3.5060	3.5060	4.5430	4.7370	4.7370	5.8284	5.9737	5.9737	7.1062	7.2505	7.2505	7.9962
C3	1.4730	2.0094		1.1004	1.1004	1.5344	2.1458	2.1458	2.5582	2.7893	2.7893	3.9411	4.2205	4.2205	5.1278	5.2670	5.2670	6.0594
H4	2.1424	2.3996	1.1004		1.7802	2.1671	3.0589	2.4909	2.7920	2.5714	3.1249	4.2329	4.4118	4.7553	5.2509	5.1583	5.4563	6.2302
H5	2.1424	2.3996	1.1004	1.7802		2.1671	2.4909	3.0589	2.7920	3.1249	2.5714	4.2329	4.7553	4.4118	5.2509	5.4563	5.1583	6.2302
C6	2.4002	3.2670	1.5344	2.1671	2.1671		1.0959	1.0959	1.5470	2.1756	2.1756	2.5744	2.7939	2.7939	3.9529	4.2563	4.2563	4.7631
H7	2.5949	3.5060	2.1458	3.0589	2.4909	1.0959		1.7707	2.1824	3.0841	2.5250	2.8189	3.1386	2.5921	4.2578	4.7980	4.4581	4.9423
H8	2.5949	3.5060	2.1458	2.4909	3.0589	1.0959	1.7707		2.1824	2.5250	3.0841	2.8189	2.5921	3.1386	4.2578	4.4581	4.7980	4.9423
C9	3.8052	4.5430	2.5582	2.7920	2.7920	1.5470	2.1824	2.1824		1.0992	1.0992	1.5491	2.1700	2.1700	2.5696	2.8166	2.8166	3.5239
H10	4.1186	4.7370	2.7893	2.5714	3.1249	2.1756	3.0841	2.5250	1.0992		1.7712	2.1714	2.5108	3.0720	2.7875	2.5869	3.1367	3.7932
H11	4.1186	4.7370	2.7893	3.1249	2.5714	2.1756	2.5250	3.0841	1.0992	1.7712		2.1714	3.0720	2.5108	2.7875	3.1367	2.5869	3.7932
C12	4.9737	5.8284	3.9411	4.2329	4.2329	2.5744	2.8189	2.8189	1.5491	2.1714	2.1714		1.0976	1.0976	1.5499	2.1859	2.1859	2.1963
H13	5.0765	5.9737	4.2205	4.4118	4.7553	2.7939	3.1386	2.5921	2.1700	2.5108	3.0720	1.0976		1.7687	2.1804	2.5284	3.0879	2.5248
H14	5.0765	5.9737	4.2205	4.7553	4.4118	2.7939	2.5921	3.1386	2.1700	3.0720	2.5108	1.0976	1.7687		2.1804	3.0879	2.5284	2.5248
C15	6.3278	7.1062	5.1278	5.2509	5.2509	3.9529	4.2578	4.2578	2.5696	2.7875	2.7875	1.5499	2.1804	2.1804		1.0958	1.0958	1.0955
H16	6.5387	7.2505	5.2670	5.1583	5.4563	4.2563	4.7980	4.4581	2.8166	2.5869	3.1367	2.1859	2.5284	3.0879	1.0958		1.7766	1.7776
H17	6.5387	7.2505	5.2670	5.4563	5.1583	4.2563	4.4581	4.7980	2.8166	3.1367	2.5869	2.1859	3.0879	2.5284	1.0958	1.7766		1.7776
H18	7.1630	7.9962	6.0594	6.2302	6.2302	4.7631	4.9423	4.9423	3.5239	3.7932	3.7932	2.1963	2.5248	2.5248	1.0955	1.7776	1.7776

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	111.908	O1	C3	H5	111.908
O1	C3	C6	105.877	H2	O1	C3	107.578
C3	C6	H7	108.177	C3	C6	H8	108.177
C3	C6	C9	112.241	H4	C3	H5	107.981
H4	C3	C6	109.569	H5	C3	C6	109.569
C6	C9	H10	109.445	C6	C9	H11	109.445
C6	C9	C12	112.511	H7	C6	H8	107.780
H7	C6	C9	110.165	H8	C6	C9	110.165
C9	C12	H13	108.956	C9	C12	H14	108.956
C9	C12	C15	112.032	H10	C9	H11	107.357
H10	C9	C12	108.973	H11	C9	C12	108.973
C12	C15	H16	110.245	C12	C15	H17	110.245
C12	C15	H18	111.081	H13	C12	H14	107.365
H13	C12	C15	109.707	H14	C12	C15	109.707
H16	C15	H17	108.327	H16	C15	H18	108.432
H17	C15	H18	108.432

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	O	-0.570	-0.650
2	H	0.340	0.402
3	C	-0.100	0.264
4	H	0.159	-0.015
5	H	0.159	-0.015
6	C	-0.380	-0.072
7	H	0.198	0.052
8	H	0.198	0.052
9	C	-0.365	-0.161
10	H	0.178	0.047
11	H	0.178	0.047
12	C	-0.368	0.153
13	H	0.183	-0.012
14	H	0.183	-0.012
15	C	-0.529	-0.314
16	H	0.178	0.078
17	H	0.178	0.078
18	H	0.181	0.079

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.463	0.824	0.000	1.679
CHELPG
AIM
ESP	1.471	0.833	0.000	1.691

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.051	-4.313	0.000
y	-4.313	-44.060	0.000
z	0.000	0.000	-40.486

Traceless
	x	y	z
x	7.222	-4.313	0.000
y	-4.313	-6.292	0.000
z	0.000	0.000	-0.930

Polar
3z²-r²	-1.860
x²-y²	9.009
xy	-4.313
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.004	-1.096	0.000
y	-1.096	8.938	0.000
z	0.000	0.000	6.947

<r²> (average value of r²) Å²

<r²>	306.864
(<r²>)^1/2	17.518

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: MP2/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C5H12O (1-Pentanol)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)